N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 198389
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H29N5O5/c1-34-14-6-13-31-23(27)18(16-19-24(31)29-22-7-4-5-12-30(22)26(19)33)25(32)28-11-10-17-8-9-20(35-2)21(15-17)36-3/h4-5,7-9,12,15-16,27H,6,10-11,13-14H2,1-3H3,(H,28,32)
• InChIKey: YGWGXYAVIBTFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

登记号

• PubChem SID: 164254299
• PubChem CID: 3335249

理论计算性质

• Acid pKa: 15.113456
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1109688
• LogD (pH = 7.4): 1.1414165
• Log P: 1.1418189
• 摩尔折射率: 157.7458 cm^3
• 极化性: 51.093384 Å^3
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds